N-[(4-methyl-1,3-benzoxazol-2-yl)methyl]-3-(1-methylpiperidin-3-yl)propanamide

• ChemBase编号: 534139
• 分子式: C18H25N3O2
• 平均质量: 315.41
• 单一同位素质量: 315.19467706
• SMILES: n1c2c(oc1CNC(=O)CCC1CN(CCC1)C)cccc2C
• Canonical SMILES: CN1CCCC(C1)CCC(=O)NCc1oc2c(n1)c(C)ccc2
• InChI: InChI=1S/C18H25N3O2/c1-13-5-3-7-15-18(13)20-17(23-15)11-19-16(22)9-8-14-6-4-10-21(2)12-14/h3,5,7,14H,4,6,8-12H2,1-2H3,(H,19,22)
• InChIKey: YAASWXKXIIAXBC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-methyl-1,3-benzoxazol-2-yl)methyl]-3-(1-methylpiperidin-3-yl)propanamide
• IUPAC传统名: N-[(4-methyl-1,3-benzoxazol-2-yl)methyl]-3-(1-methylpiperidin-3-yl)propanamide
• 别名: N-[(4-methyl-1,3-benzoxazol-2-yl)methyl]-3-(1-methyl-3-piperidinyl)propanamide

理论计算性质

JChem

• Acid pKa: 13.370006
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.1948624
• LogD (pH = 7.4): 0.35420224
• Log P: 2.0488179
• 摩尔折射率: 89.8339 cm^3
• 极化性: 36.012543 Å^3
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.39
• LOG S: -3.54
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 5